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CHEMDIV-ZINC06802609

 MMsINC code: MMs01029688
Type: Neutral
Formula: C17H27N3OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCCN(CC)CC)CC
InChI:   InChI=1/C17H27N3OS/c1-4-19(5-2)10-9-18-17(21)14-7-8-16-15(13-14)20(6-3)11-12-22-16/h7-8,13H,4-6,9-12H2,1-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.489 g/mol  logS: -3.50818  SlogP: 2.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513269  Sterimol/B1: 2.23545  Sterimol/B2: 2.44048  Sterimol/B3: 5.13697
  Sterimol/B4: 6.54793  Sterimol/L: 17.5626 
 
 Surface and Volume Properties
  Accessible surface: 600.184  Positive charged surface: 428.678  Negative charged surface: 171.506  Volume: 328.75
  Hydrophobic surface: 433.867  Hydrophilic surface: 166.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01029689
CHEMDIV-ZINC06802609